HMDB0000747 RDKit 3D Isovalerylalanine 27 26 0 0 0 0 0 0 0 0999 V2000 -2.9805 1.0809 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -0.0702 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 0.3925 -1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -0.8496 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 -0.0801 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 1.1397 -0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -0.7513 0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 -0.0591 0.5711 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7538 -0.1153 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -0.6087 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -1.5531 -1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -0.0611 -0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 1.9819 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 0.7938 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 1.4029 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -0.7859 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 1.4527 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 0.2647 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 -0.1874 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -1.6595 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -1.3623 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -1.7803 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 0.9937 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 0.6289 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -1.1190 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 0.1318 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 0.7794 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 7 22 1 0 8 23 1 6 9 24 1 0 9 25 1 0 9 26 1 0 12 27 1 0 M END